CLC Drug Discovery Workbench

Introduction

A virtual lab bench for chemists

CLC Drug Discovery Workbench is your new virtual lab bench. It gives you access to atomic level insights in protein-ligand interaction, and allows new ideas for improved binders to be quickly tested and visualized.

The workbench empowers bench chemists as well as computational chemists to analyze and visualize protein targets and ligands binding to them. The intuitive and powerful interface is designed to communicate with all chemists, with no assumptions about their level of theoretical training. Medicinal chemists can visualize and model molecule interactions to work with ideas in a frictionless manner, thus fueling innovation.

CLC Drug Discovery Workbench is part of the CLC bio Enterprise Platform with support for workflows, client-server setup, and command-line tools. Furthermore, like all other workbenches from CLC bio, the Drug Discovery Workbench runs on Mac OS X, Windows, and Linux platforms.

Discover

Accuracy Benchmark

For a diverse set of 85 high resolution protein-ligand complexes* relevant to the pharmaceutical or agrochemical industry, it is tested how many of the complexes can be reproduced in molecular docking with a ligand binding mode with RMSD of less than 2 Å.

Sequence analysis tools

* The freely available program Balloon is used as an engine for generating 3D coordinates for the molecule on import

Structure Based Drug Discovery Features

Ligands can be docked with one click in the graphical user interface, or through a wizard, allowing customization of sampling and output. Huge molecule libraries are handled in Molecule Tables for use in virtual screenings. Ligands can be modified directly in the binding site to optimize protein interaction. The binding modes of ligands, being co-crystallized or resulting from docking, can be inspected in detail using automatically generated visualizations of the interactions between ligand and docking target.

Screenshots

The looks

Latest improvements

We frequently release updates and improvements such as bug fixes, new features or plugins. To get a complete overview, please visit our latest improvements page.